2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(4-chlorophenoxy)phenyl]acetamide

C18H14BrClN4O4 — CID 6737807

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(4-chlorophenoxy)phenyl]acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H14BrClN4O4/c1-11-17(19)18(24(26)27)22-23(11)10-16(25)21-13-4-8-15(9-5-13)28-14-6-2-12(20)3-7-14/h2-9H,10H2,1H3,(H,21,25)
InChIKeyBUWSAZDMMAYKEV-UHFFFAOYSA-N
MW465.69 g/mol
LogP4.95
Rot. Bonds6

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(4-chlorophenoxy)phenyl]acetamide

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(4-chlorophenoxy)phenyl]acetamide (PubChem CID 6737807) has the molecular formula C18H14BrClN4O4 and a molecular weight of 465.69 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(4-chlorophenoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(4-chlorophenoxy)phenyl]acetamide
PubChem CID6737807
Molecular FormulaC18H14BrClN4O4
Molecular Weight465.69 g/mol
Exact Mass463.99
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(4-chlorophenoxy)phenyl]acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H14BrClN4O4/c1-11-17(19)18(24(26)27)22-23(11)10-16(25)21-13-4-8-15(9-5-13)28-14-6-2-12(20)3-7-14/h2-9H,10H2,1H3,(H,21,25)
InChIKeyBUWSAZDMMAYKEV-UHFFFAOYSA-N
XLogP4.95
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.69
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(4-chlorophenoxy)phenyl]acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(4-chlorophenoxy)phenyl]acetamide (CID 6737807) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(4-chlorophenoxy)phenyl]acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(4-chlorophenoxy)phenyl]acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(4-chlorophenoxy)phenyl]acetamide is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(4-chlorophenoxy)phenyl]acetamide?
The InChIKey is BUWSAZDMMAYKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClN4O4/c1-11-17(19)18(24(26)27)22-23(11)10-16(25)21-13-4-8-15(9-5-13)28-14-6-2-12(20)3-7-14/h2-9H,10H2,1H3,(H,21,25).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(4-chlorophenoxy)phenyl]acetamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(4-chlorophenoxy)phenyl]acetamide has a molecular weight of 465.69 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(4-chlorophenoxy)phenyl]acetamide is sourced from PubChem (CID 6737807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).